pe Gallium
tm2 2.1
Ga pbr
0.0 0.0 0.0 0.0 0.0 0.0
6 4
4 0 2.00 0.00
4 1 1.00 0.00
4 2 0.00 0.00
4 3 0.00 0.00
2.10 2.50 3.00 3.00 1.10 1.65
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pe As
tm2 2.5
As pbr
0.0 0.0 0.0 0.0 0.0 0.0
6 4
4 0 2.00 0.00
4 1 3.00 0.00
4 2 0.00 0.00
4 3 0.00 0.00
1.80 2.20 2.50 3.00 1.10 1.40
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The pseudos are quite hard and also contain NLCC. I use 300Ry cutoff
with them.
The (DZP) basis was optimized with Simplex for bulk GaAs:
%block PAO.Basis
As 3 -0.195
n=4 0 2 E 73.28644 5.7
6.879 4.278
n=4 1 2 E 44.09132 6.25442
8.04645 5.19876
n=4 2 1 E 97.53993 1.03121
7.50695
Ga 3
n=4 0 2 E 80.12335 5.74628
7.16526 4.82650
n=4 1 2 E 87.59084 7.11605
7.61660 4.41252
n=4 2 1 E 93.09519 0.13086
6.26045
%endblock PAO.Basis
Let me know if you have any comments on any of them.
